1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide

C21H35F5N4O5 — CID 134297599

About 1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide

1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 134297599) has the molecular formula C21H35F5N4O5 and a molecular weight of 518.52 g/mol. Its IUPAC name is 1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 134297599
• Molecular Formula: C21H35F5N4O5
• Molecular Weight: 518.52 g/mol
• Exact Mass: 518.25
• IUPAC Name: 1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)C(NC(=O)C1CCCN1C(=O)[C@@H](N)COC(C)(C)C)C(O)C(F)(F)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C21H35F5N4O5/c1-11(2)14(15(31)21(25,26)18(34)28-10-20(22,23)24)29-16(32)13-7-6-8-30(13)17(33)12(27)9-35-19(3,4)5/h11-15,31H,6-10,27H2,1-5H3,(H,28,34)(H,29,32)/t12-,13?,14?,15?/m0/s1
• InChIKey: BLPSENHNNYYCFV-NAOUJUTFSA-N
• XLogP: 0.94
• TPSA: 133.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.52
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide (CID 134297599) is 1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide is CC(C)C(NC(=O)C1CCCN1C(=O)[C@@H](N)COC(C)(C)C)C(O)C(F)(F)C(=O)NCC(F)(F)F.

What is the InChIKey of 1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is BLPSENHNNYYCFV-NAOUJUTFSA-N. The full InChI is InChI=1S/C21H35F5N4O5/c1-11(2)14(15(31)21(25,26)18(34)28-10-20(22,23)24)29-16(32)13-7-6-8-30(13)17(33)12(27)9-35-19(3,4)5/h11-15,31H,6-10,27H2,1-5H3,(H,28,34)(H,29,32)/t12-,13?,14?,15?/m0/s1.

What are the key properties of 1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide?

1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 518.52 g/mol, XLogP of 0.94, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-amino-3-[(2-methylpropan-2-yl)oxy]propanoyl]-N-[5,5-difluoro-4-hydroxy-2-methyl-6-oxo-6-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 134297599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).